2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

Systemtic Name: 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one Openeye Name: 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one CAS Name: 2-methyl-4-[[4-(methylthio)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one IUPAC Name: 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one Traditional Name: 2-methyl-4-[4-(methylthio)benzyl]-5-(trifluoromethyl)-3-pyrazolin-3-one Formula: C13H13F3N2OS MolecularWeight: 302.31533

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C(=C(N1)C(F)(F)F)CC2=CC=C(C=C2)SC

Isomeric SMILES

CN1C(=O)C(=C(N1)C(F)(F)F)CC2=CC=C(C=C2)SC

InChI

InChI=1S/C13H13F3N2OS/c1-18-12(19)10(11(17-18)13(14,15)16)7-8-3-5-9(20-2)6-4-8/h3-6,17H,7H2,1-2H3